CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-234.252996
Energy at 298.15K	-234.266749
HF Energy	-234.252996
Nuclear repulsion energy	249.059061

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2913	168.30
2	A₁	3197	2892	19.59
3	A₁	3166	2864	26.26
4	A₁	3157	2856	4.30
5	A₁	3142	2842	13.63
6	A₁	1629	1473	4.17
7	A₁	1610	1456	9.45
8	A₁	1542	1395	5.96
9	A₁	1503	1359	0.36
10	A₁	1297	1173	0.03
11	A₁	1217	1101	0.05
12	A₁	1031	932	0.60
13	A₁	955	864	0.05
14	A₁	603	545	1.25
15	A₁	457	413	0.01
16	A₁	110	100	0.00
17	A₂	3196	2891	0.00
18	A₂	1610	1456	0.00
19	A₂	1386	1254	0.00
20	A₂	1350	1221	0.00
21	A₂	1215	1099	0.00
22	A₂	1064	962	0.00
23	A₂	957	866	0.00
24	A₂	378	342	0.00
25	A₂	243	220	0.00
26	B₁	3207	2901	47.80
27	B₁	3197	2892	99.57
28	B₁	3157	2856	67.50
29	B₁	1612	1458	3.85
30	B₁	1599	1446	2.70
31	B₁	1427	1291	0.10
32	B₁	1255	1135	2.39
33	B₁	968	875	0.27
34	B₁	869	786	1.18
35	B₁	302	273	0.03
36	B₁	232	210	0.02
37	B₂	3201	2896	45.60
38	B₂	3157	2856	4.42
39	B₂	3142	2843	61.84
40	B₂	1609	1456	2.66
41	B₂	1533	1387	2.49
42	B₂	1497	1355	12.72
43	B₂	1385	1253	0.02
44	B₂	1354	1224	0.05
45	B₂	1141	1033	0.75
46	B₂	1031	932	1.40
47	B₂	813	735	0.30
48	B₂	416	376	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38668.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34979.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/daug-cc-pVTZ

A	B	C
0.26797	0.07388	0.06748

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.072	0.000	-0.140
C2	1.072	0.000	-0.140
C3	0.000	1.079	-0.401
C4	0.000	-1.079	-0.401
C5	0.000	2.344	0.435
C6	0.000	-2.344	0.435
H7	-1.383	0.000	0.901
H8	-1.958	0.000	-0.763
H9	1.383	0.000	0.901
H10	1.958	0.000	-0.763
H11	0.000	1.340	-1.454
H12	0.000	-1.340	-1.454
H13	0.000	2.111	1.495
H14	0.000	-2.111	1.495
H15	0.877	2.950	0.229
H16	-0.877	2.950	0.229
H17	-0.877	-2.950	0.229
H18	0.877	-2.950	0.229

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1447	1.5438	1.5438	2.6411	2.6411	1.0855	1.0829	2.6662	3.0935	2.1621	2.1621	2.8768	2.8768	3.5547	2.9794	2.9794	3.5547
C2	2.1447		1.5438	1.5438	2.6411	2.6411	2.6662	3.0935	1.0855	1.0829	2.1621	2.1621	2.8768	2.8768	2.9794	3.5547	3.5547	2.9794
C3	1.5438	1.5438		2.1588	1.5161	3.5242	2.1842	2.2647	2.1842	2.2647	1.0850	2.6391	2.1581	3.7108	2.1596	2.1596	4.1714	4.1714
C4	1.5438	1.5438	2.1588		3.5242	1.5161	2.1842	2.2647	2.1842	2.2647	2.6391	1.0850	3.7108	2.1581	4.1714	4.1714	2.1596	2.1596
C5	2.6411	2.6411	1.5161	3.5242		4.6883	2.7611	3.2807	2.7611	3.2807	2.1393	4.1407	1.0851	4.5791	1.0853	1.0853	5.3702	5.3702
C6	2.6411	2.6411	3.5242	1.5161	4.6883		2.7611	3.2807	2.7611	3.2807	4.1407	2.1393	4.5791	1.0851	5.3702	5.3702	1.0853	1.0853
H7	1.0855	2.6662	2.1842	2.1842	2.7611	2.7611		1.7603	2.7653	3.7317	3.0419	3.0419	2.5922	2.5922	3.7759	3.0676	3.0676	3.7759
H8	1.0829	3.0935	2.2647	2.2647	3.2807	3.2807	1.7603		3.7317	3.9154	2.4712	2.4712	3.6586	3.6586	4.2094	3.2947	3.2947	4.2094
H9	2.6662	1.0855	2.1842	2.1842	2.7611	2.7611	2.7653	3.7317		1.7603	3.0419	3.0419	2.5922	2.5922	3.0676	3.7759	3.7759	3.0676
H10	3.0935	1.0829	2.2647	2.2647	3.2807	3.2807	3.7317	3.9154	1.7603		2.4712	2.4712	3.6586	3.6586	3.2947	4.2094	4.2094	3.2947
H11	2.1621	2.1621	1.0850	2.6391	2.1393	4.1407	3.0419	2.4712	3.0419	2.4712		2.6808	3.0478	4.5394	2.4882	2.4882	4.6913	4.6913
H12	2.1621	2.1621	2.6391	1.0850	4.1407	2.1393	3.0419	2.4712	3.0419	2.4712	2.6808		4.5394	3.0478	4.6913	4.6913	2.4882	2.4882
H13	2.8768	2.8768	2.1581	3.7108	1.0851	4.5791	2.5922	3.6586	2.5922	3.6586	3.0478	4.5394		4.2214	1.7537	1.7537	5.2898	5.2898
H14	2.8768	2.8768	3.7108	2.1581	4.5791	1.0851	2.5922	3.6586	2.5922	3.6586	4.5394	3.0478	4.2214		5.2898	5.2898	1.7537	1.7537
H15	3.5547	2.9794	2.1596	4.1714	1.0853	5.3702	3.7759	4.2094	3.0676	3.2947	2.4882	4.6913	1.7537	5.2898		1.7530	6.1549	5.9000
H16	2.9794	3.5547	2.1596	4.1714	1.0853	5.3702	3.0676	3.2947	3.7759	4.2094	2.4882	4.6913	1.7537	5.2898	1.7530		5.9000	6.1549
H17	2.9794	3.5547	4.1714	2.1596	5.3702	1.0853	3.0676	3.2947	3.7759	4.2094	4.6913	2.4882	5.2898	1.7537	6.1549	5.9000		1.7530
H18	3.5547	2.9794	4.1714	2.1596	5.3702	1.0853	3.7759	4.2094	3.0676	3.2947	4.6913	2.4882	5.2898	1.7537	5.9000	6.1549	1.7530

picture of cis-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	87.991	C1	C3	C5	119.335
C1	C3	H11	109.422	C1	C4	C2	87.991
C1	C4	C5	43.996	C1	C4	H12	109.422
C2	C3	C5	119.335	C2	C3	H11	109.422
C2	C4	C6	119.335	C2	C4	H12	109.422
C3	C1	C4	88.724	C3	C1	H7	111.150
C3	C1	H8	118.061	C3	C2	C4	88.724
C3	C2	H9	111.150	C3	C2	H10	118.061
C3	C5	H13	111.041	C3	C5	H15	111.154
C3	C5	H16	111.154	C4	C1	H7	111.150
C4	C1	H8	118.061	C4	C2	H9	111.150
C4	C2	H10	118.061	C4	C6	H14	111.041
C4	C6	H17	111.154	C4	C6	H18	111.154
C5	C3	H11	109.547	C6	C4	H12	109.547
H7	C1	H8	108.546	H9	C2	H10	108.546
H13	C5	H15	107.803	H13	C5	H16	107.803
H14	C6	H17	107.803	H14	C6	H18	107.803
H15	C5	H16	107.727	H17	C6	H18	107.727

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.443
2	C	-1.443
3	C	0.652
4	C	0.652
5	C	-1.449
6	C	-1.449
7	H	0.249
8	H	0.638
9	H	0.249
10	H	0.638
11	H	0.249
12	H	0.249
13	H	0.512
14	H	0.512
15	H	0.296
16	H	0.296
17	H	0.296
18	H	0.296

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.176	0.176
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.703	0.000	0.000
y	0.000	-41.333	0.000
z	0.000	0.000	-39.682

Traceless
	x	y	z
x	-0.196	0.000	0.000
y	0.000	-1.140	0.000
z	0.000	0.000	1.336

Polar
3z²-r²	2.672
x²-y²	0.630
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.796	0.000	0.000
y	0.000	11.506	0.000
z	0.000	0.000	9.100

<r²> (average value of r²) Å²

<r²>	197.065
(<r²>)^1/2	14.038

All results from a given calculation for C₆H₁₂ (cis-1,3-dimethylcyclobutane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (cis-1,3-dimethylcyclobutane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (cis-1,3-dimethylcyclobutane)